8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N5O6 — CID 118745534

IUPAC8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.2C2HF3O2/c1-21-7-9-22(10-8-21)15-12-18(25-13-15)3-5-23(6-4-18)16-11-17(24-2)20-14-19-16;2*3-2(4,5)1(6)7/h11,14-15H,3-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyVXWVFNRWRJOTSA-UHFFFAOYSA-N
MW575.51 g/mol
LogP2.13
Rot. Bonds3

About 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745534) has the molecular formula C22H31F6N5O6 and a molecular weight of 575.51 g/mol. Its IUPAC name is 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745534
Molecular FormulaC22H31F6N5O6
Molecular Weight575.51 g/mol
Exact Mass575.22
IUPAC Name8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O2.2C2HF3O2/c1-21-7-9-22(10-8-21)15-12-18(25-13-15)3-5-23(6-4-18)16-11-17(24-2)20-14-19-16;2*3-2(4,5)1(6)7/h11,14-15H,3-10,12-13H2,1-2H3;2*(H,6,7)
InChIKeyVXWVFNRWRJOTSA-UHFFFAOYSA-N
XLogP2.13
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745534) is 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VXWVFNRWRJOTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.2C2HF3O2/c1-21-7-9-22(10-8-21)15-12-18(25-13-15)3-5-23(6-4-18)16-11-17(24-2)20-14-19-16;2*3-2(4,5)1(6)7/h11,14-15H,3-10,12-13H2,1-2H3;2*(H,6,7).
What are the key properties of 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.51 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).